4-(cyclohex-3-en-1-yl)-1-[(2,6-difluoro-3-methylphenyl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 760723
• 分子式: C16H17F2N3
• 平均质量: 289.3230864
• 单一同位素质量: 289.139054
• SMILES: n1nc(cn1Cc1c(c(ccc1F)C)F)C1CC=CCC1
• Canonical SMILES: Fc1ccc(c(c1Cn1nnc(c1)C1CCC=CC1)F)C
• InChI: InChI=1S/C16H17F2N3/c1-11-7-8-14(17)13(16(11)18)9-21-10-15(19-20-21)12-5-3-2-4-6-12/h2-3,7-8,10,12H,4-6,9H2,1H3
• InChIKey: URHSDPJRCHAFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-yl)-1-[(2,6-difluoro-3-methylphenyl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(cyclohex-3-en-1-yl)-1-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,3-triazole
• 别名: 4-cyclohex-3-en-1-yl-1-(2,6-difluoro-3-methylbenzyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4264755
• LogD (pH = 7.4): 4.426479
• Log P: 4.4264793
• 摩尔折射率: 90.3153 cm^3
• 极化性: 28.738956 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.67
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3